(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol

C20H28OS — CID 12692984

IUPAC(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol
SMILESCCCCC1(O)CCCC/C1=C\C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H28OS/c1-2-3-12-20(21)13-8-7-9-17(20)16-19(14-15-19)22-18-10-5-4-6-11-18/h4-6,10-11,16,21H,2-3,7-9,12-15H2,1H3/b17-16+
InChIKeyWGBUOBSSMKRTPQ-WUKNDPDISA-N
MW316.51 g/mol
LogP5.73
Rot. Bonds6

About (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol

(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol (PubChem CID 12692984) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol
PubChem CID12692984
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol
SMILESCCCCC1(O)CCCC/C1=C\C1(Sc2ccccc2)CC1
InChIInChI=1S/C20H28OS/c1-2-3-12-20(21)13-8-7-9-17(20)16-19(14-15-19)22-18-10-5-4-6-11-18/h4-6,10-11,16,21H,2-3,7-9,12-15H2,1H3/b17-16+
InChIKeyWGBUOBSSMKRTPQ-WUKNDPDISA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol?
The IUPAC name of (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol (CID 12692984) is (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol.
What is the SMILES notation for (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol?
The canonical SMILES for (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol is CCCCC1(O)CCCC/C1=C\C1(Sc2ccccc2)CC1.
What is the InChIKey of (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol?
The InChIKey is WGBUOBSSMKRTPQ-WUKNDPDISA-N. The full InChI is InChI=1S/C20H28OS/c1-2-3-12-20(21)13-8-7-9-17(20)16-19(14-15-19)22-18-10-5-4-6-11-18/h4-6,10-11,16,21H,2-3,7-9,12-15H2,1H3/b17-16+.
What are the key properties of (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol?
(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol has a molecular weight of 316.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol is sourced from PubChem (CID 12692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).